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Geometry for C2H4CO3 (Ethylene carbonate) 1A C2

1910171554
InChI=1S/C3H4O3/c4-3-5-1-2-6-3/h1-2H2 INChIKey=KMTRUDSVKNLOMY-UHFFFAOYSA-N

B1B95/6-31+G**


Point group is C2
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.8568   0.8537 0.0722 0.0000
O2 0.0000 0.0000 2.0410   2.0338 0.1719 0.0000
O3 0.0000 1.1244 0.0447   0.1393 -1.1166 -0.0000
O4 0.0000 -1.1244 0.0447   -0.0502 1.1241 0.0000
C5 0.2034 0.7364 -1.2712   -1.2047 -0.8409 0.2034
C6 -0.2034 -0.7364 -1.2712   -1.3287 0.6267 -0.2034
H7 -0.4101 1.3504 -1.9297   -1.8090 -1.5082 -0.4101
H8 1.2574 0.8700 -1.5352   -1.4564 -0.9962 1.2574
H9 0.4101 -1.3504 -1.9297   -2.0366 1.1831 0.4101
H10 -1.2574 -0.8700 -1.5352   -1.6030 0.7376 -1.2574
Atom - Atom Distances (Å)
  C1 O2 O3 O4 C5 C6 H7 H8 H9 H10
C1 1.1843 1.3869 1.3869 2.2610 2.2610 3.1235 2.8389 3.1235 2.8389
O2 1.1843 2.2912 2.2912 3.3992 3.3992 4.2140 3.8894 4.2140 3.8894
O3 1.3869 2.2912 2.2487 1.3869 2.2881 2.0291 2.0352 3.1923 2.8381
O4 1.3869 2.2912 2.2487 2.2881 1.3869 3.1923 2.8381 2.0291 2.0352
C5 2.2610 3.3992 1.3869 2.2881 1.5279 1.0895 1.0948 2.1980 2.1872
C6 2.2610 3.3992 2.2881 1.3869 1.5279 2.1980 2.1872 1.0895 1.0948
H7 3.1235 4.2140 2.0291 3.1923 1.0895 2.1980 1.7796 2.8226 2.4091
H8 2.8389 3.8894 2.0352 2.8381 1.0948 2.1872 1.7796 2.4091 3.0581
H9 3.1235 4.2140 3.1923 2.0291 2.1980 1.0895 2.8226 2.4091 1.7796
H10 2.8389 3.8894 2.8381 2.0352 2.1872 1.0948 2.4091 3.0581 1.7796
Maximum atom distance is 4.2140Å between atoms O2 and H7.
picture of Ethylene carbonate
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 O3 C5 109.193 C1 O4 C6 109.193
O2 C1 O3 125.838 O2 C1 O4 125.838
O3 C1 O4 108.324 O3 C5 C6 103.332
O4 C6 C5 103.332
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O3 C5 H7 109.463 O3 C5 H8 109.622
O4 C6 H9 109.463 O4 C6 H10 109.622
C5 C6 H9 113.165 C5 C6 H10 111.959
C6 C5 H7 113.165 C6 C5 H8 111.959
H7 C5 H8 109.125 H9 C6 H10 109.125

For information on specific bond angles or dihedrals see the geometry comparison page in section Comparisons > Geometry > Bonds, angles.